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msspec_python3
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Code Issues 6 Pull Requests Releases Wiki Activity

Merge tag '1.7.post13' into devel 

1.7.post13
This commit is contained in:
Sylvain Tricot 2023-03-29 11:45:17 +02:00
parent f94426476d c9aa391634
commit 39ba8c3983
3 changed files with 7 additions and 7 deletions
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6
src/msspec/calcio.py
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@ -747,15 +747,15 @@ class SpecIO(object):
content += line content += line
nat = p.extra_nat nat = p.extra_nat
nra_arr = np.ones((nat), dtype=np.int) nra_arr = np.ones((nat), dtype=int)
thfwd_arr = np.ones((nat)) thfwd_arr = np.ones((nat))
path_filtering = p.extra_parameters['calculation'].get_parameter( path_filtering = p.extra_parameters['calculation'].get_parameter(
'path_filtering').value 'path_filtering').value
if (path_filtering is not None and if (path_filtering is not None and
'backward_scattering' in path_filtering): 'backward_scattering' in path_filtering):
ibwd_arr = np.ones((nat), dtype=np.int) ibwd_arr = np.ones((nat), dtype=int)
else: else:
ibwd_arr = np.zeros((nat), dtype=np.int) ibwd_arr = np.zeros((nat), dtype=int)
thbwd_arr = np.ones((nat)) thbwd_arr = np.ones((nat))
for at in p.extra_atoms: for at in p.extra_atoms:
i = at.get('proto_index') - 1 i = at.get('proto_index') - 1

2
src/msspec/calculator.py
View File

@ -303,7 +303,7 @@ class _MSCALCULATOR(Calculator):
wf = 4.5 wf = 4.5
source_energy = self.source_parameters.get_parameter('energy').value source_energy = self.source_parameters.get_parameter('energy').value
ke = source_energy - binding_energy - wf ke = source_energy - binding_energy - wf
#return np.array(ke, dtype=np.float).flatten() #return np.array(ke, dtype=float).flatten()
return ke return ke

6
src/msspec/parameters.py
View File

@ -1322,8 +1322,8 @@ class ScanParameters(BaseParameters):
# LOGGER.error('Incompatible options!') # LOGGER.error('Incompatible options!')
# raise ValueError(msg) # raise ValueError(msg)
# p._value = np.array(p.value, dtype=np.float).flatten() # p._value = np.array(p.value, dtype=float).flatten()
arr = np.array(p.value, dtype=np.float).flatten() arr = np.array(p.value, dtype=float).flatten()
theta0 = arr[0] theta0 = arr[0]
theta1 = arr[-1] theta1 = arr[-1]
@ -1357,7 +1357,7 @@ class ScanParameters(BaseParameters):
# LOGGER.error('Incompatible options') # LOGGER.error('Incompatible options')
# raise ValueError(msg) # raise ValueError(msg)
arr = np.array(p.value, dtype=np.float).flatten() arr = np.array(p.value, dtype=float).flatten()
phi0 = arr[0] phi0 = arr[0]
phi1 = arr[-1] phi1 = arr[-1]